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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP4=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.8353741     -958.1326416     0.2972674     0.0000000 958.1326416
cm-1   3750.4     3397.0     353.4      
eV -26064.026 0.465 -26063.561 -26072.115 0.421 -26071.694 8.089 0.044 8.133 0.000 26072.115
A scaling factor of 0.9693 was used for the vibrational zero-point energy (VZPE).